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CHEMBLOCK-ZINC00052730

 MMsINC code: MMs00489908
Type: Neutral
Formula: C18H18N2O3
SMILES:   O1c2cc(ccc2OC1)C(O)c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C18H18N2O3/c1-2-9-20-14-6-4-3-5-13(14)19-18(20)17(21)12-7-8-15-16(10-12)23-11-22-15/h3-8,10,17,21H,2,9,11H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -3.55341  SlogP: 3.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185774  Sterimol/B1: 2.06084  Sterimol/B2: 4.31193  Sterimol/B3: 4.75433
  Sterimol/B4: 9.49772  Sterimol/L: 14.1252 
 
 Surface and Volume Properties
  Accessible surface: 546.912  Positive charged surface: 343.211  Negative charged surface: 203.701  Volume: 298.75
  Hydrophobic surface: 413.852  Hydrophilic surface: 133.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.